1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione

C16H19BrN2O2 — CID 64881712

IUPAC1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C2CC2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2O2/c1-10-8-14(20)18-15(12-4-5-12)16(21)19(10)9-11-2-6-13(17)7-3-11/h2-3,6-7,10,12,15H,4-5,8-9H2,1H3,(H,18,20)
InChIKeyTWTQWIFLZSTTKR-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.46
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione

1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione (PubChem CID 64881712) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione
PubChem CID64881712
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C2CC2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2O2/c1-10-8-14(20)18-15(12-4-5-12)16(21)19(10)9-11-2-6-13(17)7-3-11/h2-3,6-7,10,12,15H,4-5,8-9H2,1H3,(H,18,20)
InChIKeyTWTQWIFLZSTTKR-UHFFFAOYSA-N
XLogP2.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-cyclohexyl-7-methyl-1,4-diazepane-2,5-dione
CID 64883443
1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione
CID 64885048
3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione
CID 102879830
3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64883454
3-cyclopropyl-7-methyl-1-propyl-1,4-diazepane-2,5-dione
CID 64882100
3-cyclohexyl-1-(cyclopropylmethyl)-7-methyl-1,4-diazepane-2,5-dione
CID 64883637
3-cyclopropyl-7-methyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64884033
3-cyclopropyl-7-methyl-1-[(5-methyloxolan-2-yl)methyl]-1,4-diazepane-2,5-dione
CID 103142051
1-(4-bromophenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 64962398
3-cyclopropyl-6-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,5-dione
CID 64885620
3-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]piperazine-2,5-dione
CID 64879437
3-cyclopropyl-7-methyl-1-pentan-2-yl-1,4-diazepane-2,5-dione
CID 114013090

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione (CID 64881712) is 1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione is CC1CC(=O)NC(C2CC2)C(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione?
The InChIKey is TWTQWIFLZSTTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-10-8-14(20)18-15(12-4-5-12)16(21)19(10)9-11-2-6-13(17)7-3-11/h2-3,6-7,10,12,15H,4-5,8-9H2,1H3,(H,18,20).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione?
1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione has a molecular weight of 351.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64881712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).